(1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

C124H116F4N8O17 — CID 159970175

About (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

(1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (PubChem CID 159970175) has the molecular formula C124H116F4N8O17 and a molecular weight of 2066.32 g/mol. Its IUPAC name is (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.

Molecular Properties

• Compound Name: (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
• PubChem CID: 159970175
• Molecular Formula: C124H116F4N8O17
• Molecular Weight: 2066.32 g/mol
• Exact Mass: 2064.84
• IUPAC Name: (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2c(ccc(=O)n2Cc2ccc(Oc3ccccc3)cc2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C40H36N2O6.C30H31FN2O3.C27H23F3N2O4.C27H26N2O4/c1-24-22-31-29(15-17-33(43)42(31)23-25-10-12-28(13-11-25)47-27-8-6-5-7-9-27)36(34(24)38(39(44)45)48-40(2,3)4)30-14-16-32-35-26(19-21-46-32)18-20-41-37(30)35;1-16-15-23-20(7-9-22(33-23)17(2)31)27(25(16)29(18(3)34)36-30(4,5)6)21-8-10-24-26-19(12-14-35-24)11-13-32-28(21)26;1-14-13-18-16(5-4-10-31-18)22(20(14)24(25(33)34)36-26(2,3)27(28,29)30)17-6-7-19-21-15(9-12-35-19)8-11-32-23(17)21;1-15-14-19-17(6-5-11-28-19)23(21(15)25(26(30)31)33-27(2,3)4)18-7-8-20-22-16(10-13-32-20)9-12-29-24(18)22/h5-18,20,22,38H,19,21,23H2,1-4H3,(H,44,45);7-11,13,15,17,29H,12,14H2,1-6H3;4-8,10-11,13,24H,9,12H2,1-3H3,(H,33,34);5-9,11-12,14,25H,10,13H2,1-4H3,(H,30,31)/t38-;17?,29-;24-;25-/m0110/s1
• InChIKey: OELDFTIISJRQPQ-OJXIQKJMSA-N
• XLogP: 27.22
• TPSA: 324.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.32
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

The IUPAC name of (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (CID 159970175) is (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.

What is the SMILES notation for (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

The canonical SMILES for (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(C)F)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2c(ccc(=O)n2Cc2ccc(Oc3ccccc3)cc2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

The InChIKey is OELDFTIISJRQPQ-OJXIQKJMSA-N. The full InChI is InChI=1S/C40H36N2O6.C30H31FN2O3.C27H23F3N2O4.C27H26N2O4/c1-24-22-31-29(15-17-33(43)42(31)23-25-10-12-28(13-11-25)47-27-8-6-5-7-9-27)36(34(24)38(39(44)45)48-40(2,3)4)30-14-16-32-35-26(19-21-46-32)18-20-41-37(30)35;1-16-15-23-20(7-9-22(33-23)17(2)31)27(25(16)29(18(3)34)36-30(4,5)6)21-8-10-24-26-19(12-14-35-24)11-13-32-28(21)26;1-14-13-18-16(5-4-10-31-18)22(20(14)24(25(33)34)36-26(2,3)27(28,29)30)17-6-7-19-21-15(9-12-35-19)8-11-32-23(17)21;1-15-14-19-17(6-5-11-28-19)23(21(15)25(26(30)31)33-27(2,3)4)18-7-8-20-22-16(10-13-32-20)9-12-29-24(18)22/h5-18,20,22,38H,19,21,23H2,1-4H3,(H,44,45);7-11,13,15,17,29H,12,14H2,1-6H3;4-8,10-11,13,24H,9,12H2,1-3H3,(H,33,34);5-9,11-12,14,25H,10,13H2,1-4H3,(H,30,31)/t38-;17?,29-;24-;25-/m0110/s1.

What are the key properties of (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

(1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid has a molecular weight of 2066.32 g/mol, XLogP of 27.22, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[(4-phenoxyphenyl)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is sourced from PubChem (CID 159970175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).